(2-oxochromen-7-yl)-diphenylsulfanium chloride

C21H15ClO2S — CID 23054261

IUPAC(2-oxochromen-7-yl)-diphenylsulfanium chloride
SMILESO=c1ccc2ccc([S+](c3ccccc3)c3ccccc3)cc2o1.[Cl-]
InChIInChI=1S/C21H15O2S.ClH/c22-21-14-12-16-11-13-19(15-20(16)23-21)24(17-7-3-1-4-8-17)18-9-5-2-6-10-18;/h1-15H;1H/q+1;/p-1
InChIKeyIBBHYKPNDMDZQH-UHFFFAOYSA-M
MW366.87 g/mol
LogP1.89
Rot. Bonds3

About (2-oxochromen-7-yl)-diphenylsulfanium chloride

(2-oxochromen-7-yl)-diphenylsulfanium chloride (PubChem CID 23054261) has the molecular formula C21H15ClO2S and a molecular weight of 366.87 g/mol. Its IUPAC name is (2-oxochromen-7-yl)-diphenylsulfanium chloride.

Molecular Properties

Compound Name(2-oxochromen-7-yl)-diphenylsulfanium chloride
PubChem CID23054261
Molecular FormulaC21H15ClO2S
Molecular Weight366.87 g/mol
Exact Mass366.05
IUPAC Name(2-oxochromen-7-yl)-diphenylsulfanium chloride
SMILESO=c1ccc2ccc([S+](c3ccccc3)c3ccccc3)cc2o1.[Cl-]
InChIInChI=1S/C21H15O2S.ClH/c22-21-14-12-16-11-13-19(15-20(16)23-21)24(17-7-3-1-4-8-17)18-9-5-2-6-10-18;/h1-15H;1H/q+1;/p-1
InChIKeyIBBHYKPNDMDZQH-UHFFFAOYSA-M
XLogP1.89
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.87
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-7-yl)-diphenylsulfanium chloride?
The IUPAC name of (2-oxochromen-7-yl)-diphenylsulfanium chloride (CID 23054261) is (2-oxochromen-7-yl)-diphenylsulfanium chloride.
What is the SMILES notation for (2-oxochromen-7-yl)-diphenylsulfanium chloride?
The canonical SMILES for (2-oxochromen-7-yl)-diphenylsulfanium chloride is O=c1ccc2ccc([S+](c3ccccc3)c3ccccc3)cc2o1.[Cl-].
What is the InChIKey of (2-oxochromen-7-yl)-diphenylsulfanium chloride?
The InChIKey is IBBHYKPNDMDZQH-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H15O2S.ClH/c22-21-14-12-16-11-13-19(15-20(16)23-21)24(17-7-3-1-4-8-17)18-9-5-2-6-10-18;/h1-15H;1H/q+1;/p-1.
What are the key properties of (2-oxochromen-7-yl)-diphenylsulfanium chloride?
(2-oxochromen-7-yl)-diphenylsulfanium chloride has a molecular weight of 366.87 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-7-yl)-diphenylsulfanium chloride is sourced from PubChem (CID 23054261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).